BROMOPRIDE_3

Title:	BROMOPRIDE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286118
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H23BrN3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
BROMOPRIDE_3
Br	1.914420	-2.835385	-0.194126
O	1.988019	3.174352	0.081433
O	-0.549839	3.168478	0.001882
N	-3.571099	-0.555304	0.112651
N	-1.637666	1.249095	-0.021643
N	4.369631	-0.964262	-0.035098
C	-3.926975	0.797001	0.538591
C	-3.668720	-1.524829	1.211597
C	-4.328686	-1.013379	-1.056600
C	-2.957274	1.856693	-0.012492
C	-2.544329	-1.398939	2.225203
C	-4.134554	-0.162120	-2.298966
C	-0.491842	1.864341	-0.020033
C	0.774221	1.155839	-0.035984
C	2.020327	1.822153	0.023339
C	0.800784	-0.244350	-0.104493
C	3.201327	1.114852	0.023126
C	3.211654	-0.287837	-0.038200
C	1.966122	-0.955068	-0.104898
C	3.202172	3.921897	0.148144
H	-3.889091	0.841357	1.626210
H	-4.948744	1.062339	0.248804
H	-3.216176	2.160803	-1.026628
H	-2.956824	2.745165	0.615645
H	-4.643268	-1.446725	1.713215
H	-3.629803	-2.519844	0.767872
H	-3.996487	-2.029803	-1.270610
H	-5.400606	-1.073794	-0.816370
H	-1.718878	0.233443	-0.062073
H	-2.677526	-2.127181	3.024628
H	-2.506343	-0.412944	2.691206
H	-1.575725	-1.594369	1.760150
H	-4.623827	-0.639516	-3.147090
H	-3.076236	-0.052986	-2.544003
H	-4.574586	0.830361	-2.198050
H	-0.121191	-0.806356	-0.165949
H	4.147789	1.632234	0.070948
H	5.248936	-0.486521	0.010558
H	4.375345	-1.967006	-0.082297
H	3.757081	3.664748	1.050202
H	2.905056	4.964895	0.186779
H	3.806869	3.744991	-0.741139
H	0.358037	3.530263	0.027091

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C19	1.883143
O2	C20	1.427390
O2	C15	1.353832
O3	C13	1.305610
O3	H43	0.977631
N4	C8	1.468738
N4	C9	1.466601
N4	C7	1.461780
N5	C10	1.452799
N5	C13	1.300555
N5	H29	1.019696
N6	C18	1.341071
N6	H39	1.003870
N6	H38	1.001748
C7	C10	1.538493
C7	H22	1.094711
C7	H21	1.089182
C8	C11	1.519046
C8	H25	1.098847
C8	H26	1.090166
C9	C12	1.518487
C9	H28	1.100169
C9	H27	1.090538
C10	H23	1.089947
C10	H24	1.088090
C11	H32	1.092090
C11	H31	1.091232
C11	H30	1.089568
C12	H34	1.091783
C12	H35	1.090335
C12	H33	1.089316
C13	C14	1.450912
C14	C15	1.414310
C14	C16	1.402116
C15	C17	1.376603
C16	C19	1.364966
C16	H36	1.081511
C17	C18	1.404067
C17	H37	1.079704
C18	C19	1.414566
C20	H42	1.089852
C20	H40	1.089843
C20	H41	1.085180

Total SCF energy

	Value	Units
Total Energy	-3436.14585284	Eh
Nuclear Repulsion	2054.61510484	Eh
Electronic Energy	-5490.76095768	Eh
One Electron Energy	-8817.65686944	Eh
Two Electron Energy	3326.89591176	Eh
Potential Energy	-6864.11254699	Eh
Kinetic Energy	3427.96669415	Eh
Virial Ratio	2.00238601
Dispersion correction	-0.020796161	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.79910	47.55639	0.75729
y	37.29260	-35.17476	2.11783
z	3.63773	-3.44996	0.18776
μ [Debye]			5.73678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3436.14585284	Eh
Final Single Point Energy	-3436.16934579
Nuclear Repulsion	2054.61510484	Eh
Zero point vibrational energy	0.37145536	Eh
Dispersion correction	-0.020796161	Eh


Total enthalpy	-3435.77502335	Eh
Final Gibbs free energy	-3435.84672402	Eh

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